L6U

(2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide

Created:2022-02-28
Last modified:  2022-10-05

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count2
Bond Count74
Aromatic Bond Count17
2D diagram of L6U

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Chemical Component Summary

Name(2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-2-[2-[(2,4-dimethoxyphenyl)methylamino]ethanoylamino]-2-thiophen-2-yl-ethanoyl]amino]-~{N}-methyl-4-phenyl-butanamide
FormulaC28 H34 N4 O5 S
Molecular Weight538.658
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c1cccs1)C(=O)NC(CCc1ccccc1)C(=O)NC)CNCc1ccc(OC)cc1OC
SMILESCACTVS3.385CNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3
SMILESOpenEye OEToolkits2.0.7CNC(=O)C(CCc1ccccc1)NC(=O)C(c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC
Canonical SMILESCACTVS3.385 CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc2ccc(OC)cc2OC)c3sccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](c2cccs2)NC(=O)CNCc3ccc(cc3OC)OC
InChIInChI1.03 InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1
InChIKeyInChI1.03 TUQBDKJHGPFTTD-BKMJKUGQSA-N

Related Resource References

Resource NameReference
PubChem 165180701